5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 821994
• 分子式: C17H16N4O5
• 平均质量: 356.33274
• 单一同位素质量: 356.11206963
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)N(Cc1nocc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)Cc1nocc1
• InChI: InChI=1S/C17H16N4O5/c1-21(8-11-4-5-26-20-11)17(22)14-6-12(18-19-14)9-23-13-2-3-15-16(7-13)25-10-24-15/h2-7H,8-10H2,1H3,(H,18,19)
• InChIKey: RXLZWMMOBMBYKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(1,3-benzodioxol-5-yloxy)methyl]-N-(3-isoxazolylmethyl)-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.080948
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.241787
• LogD (pH = 7.4): 1.2409171
• Log P: 1.2417994
• 摩尔折射率: 90.4978 cm^3
• 极化性: 33.944725 Å^3
• 极化表面积: 102.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.84
• 极化表面积: 102.71 Å^2
• 可自由旋转的化学键: 6